53663987
  -OEChem-04252407573D

 44 44  0     0  0  0  0  0  0999 V2000
   -3.9843   -2.0140    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    2.5603    0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023    0.6857   -0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -1.9576    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    0.0765   -0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -0.4145   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    1.4611   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -0.7841    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -0.5448    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579   -1.0069   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    2.4212    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -0.2148    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -0.9814    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    0.8157    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -1.4919    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -1.0788    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    1.2288    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047    0.2816    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -3.3827    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    3.4619    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    0.8787   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -1.1873    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788    0.4010    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    1.5900   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    1.7069   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118   -1.8396   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -0.2619   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831   -1.3823   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    2.2178    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105    2.3449    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    3.4526    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.8016   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -2.0117    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    1.5314    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -2.5362    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1538    1.1989   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -0.0562   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453    1.6570   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -3.6417   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -3.6435    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955   -3.9855   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    3.3718    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    3.3621   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    4.4758    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  3  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53663987

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
109
80
98
106
94
44
99
73
90
110
83
29
103
47
105
70
97
74
104
28
81
65
89
100
72
63
78
91
60
30
82
66
84
88
24
26
101
51
86
57
50
64
107
102
87
56
77
85
95
69
37
52
79
25
71
4
67
38
96
5
43
55
68
49
12
42
61
22
41
15
36
39
62
23
9
75
46
76
27
21
45
35
7
31
92
53
48
40
6
20
93
2
108
33
54
3
18
8
19
1
34
16
14
32
13
58
17
11
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
12 -0.14
13 -0.18
14 -0.15
15 -0.15
16 0.08
17 0.08
18 0.08
19 0.28
2 -0.36
20 0.28
21 0.28
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.66
6 0.3
7 0.3
8 0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0332D8F30000000A

> <PUBCHEM_MMFF94_ENERGY>
81.2118

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18114176445714406687
10366900 7 17988634169173617931
10411042 1 18194684993820103739
10498660 4 18409163337508353056
10616163 171 18411983559206687102
10906281 52 18200604614215881653
11045515 52 18115022025959385309
12107183 9 17614275564284669674
12236239 1 17676206844808453394
12390115 104 17985277265996467681
12403259 226 18341894130053675160
12596602 18 14057013706360913292
12916754 54 18272379702036334282
14790565 3 18195811774237654673
15183329 4 18337962173852404046
15196674 1 18338236071836650992
15961568 22 18263362667666058660
17349148 13 17603868948562336794
17492 89 18410012122173896434
17844677 252 18339369651245265114
19930381 70 18122623026888446088
20645477 56 18261112937635394679
21267235 1 18410022034725592386
21339142 51 18409725188756988695
221357 26 18343584010742993660
22393880 68 18408885148688207790
2297311 6 18340779194728691231
23402539 116 18408600379012567454
23557571 272 18410300241174305079
23559900 14 18412820304982687728
3545911 37 18334014977635153398
4214541 1 18410576163069200354
474 4 17530973479540709476
5104073 3 18410574024091169794
5281201 14 18202009828619738468
5283173 99 18260254244950714189
542803 24 16660365883364414910
58051976 100 18411699876785221286
58051976 378 18342175527467649934
59755656 215 18338518539051229094
59755656 520 16732703848277261451
67856867 119 18334284401677313450
9709674 26 18271248192491142686

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
12.77
3.22
0.85
11.48
0.9
-0.23
-1.68
-3.57
-2.52
0.35
0.23
0.03
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.89

> <PUBCHEM_SHAPE_VOLUME>
237.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$